Thermochemistry of ammonium based ionic liquids: Thiocyanates - Experiments and computations

Abstract

© Springer Science+Business Media New York 2015. Abstract Molar enthalpies of solution of tetra-n-butylammonium thiocyanate [N(Bu)<inf>4</inf>][SCN] and tetra-n-pentylammonium thiocyanate [N(Pe)<inf>4</inf>][SCN] in water were measured by using solution calorimetry. The enthalpy of combustion of [N(Bu)<inf>4</inf>][SCN] was measured by using rotation bomb combustion calorimetry and the enthalpy of formation of this ionic liquids was derived. The thermal behavior of [N(Bu)<inf>4</inf>][SCN] was studied using differential scanning calorimetry. Quantum-chemical calculations of the molar enthalpy of formation in the gaseous phase have been performed for the series [N(R)<inf>4</inf>][SCN] with RA =(Me, Et, n-Bu, and n-Pe) using the G3MP2 level of theory. Experimental and calculated values of the enthalpies of formation are in agreement within the boundaries of the experimental uncertainties.